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{
"id": "mp-1214891",
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"structure_string": "Al2 H24\n1.0\n0.000000 5.402113 5.402113\n5.402113 0.000000 5.402113\n5.402113 5.402113 0.000000\nAl H\n2 24\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n0.742148 0.306875 0.306875 H\n0.306875 0.742148 0.644102 H\n0.306875 0.644102 0.742148 H\n0.306875 0.742148 0.306875 H\n0.507852 0.943125 0.605898 H\n0.507852 0.943125 0.943125 H\n0.644102 0.306875 0.306875 H\n0.644102 0.306875 0.742148 H\n0.943125 0.507852 0.943125 H\n0.943125 0.507852 0.605898 H\n0.742148 0.306875 0.644102 H\n0.943125 0.605898 0.943125 H\n0.943125 0.605898 0.507852 H\n0.306875 0.644102 0.306875 H\n0.605898 0.943125 0.507852 H\n0.605898 0.943125 0.943125 H\n0.306875 0.306875 0.742148 H\n0.644102 0.742148 0.306875 H\n0.306875 0.306875 0.644102 H\n0.742148 0.644102 0.306875 H\n0.605898 0.507852 0.943125 H\n0.943125 0.943125 0.507852 H\n0.507852 0.605898 0.943125 H\n0.943125 0.943125 0.605898 H\n",
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{
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},
{
"id": "mp-1214861",
"created_at": "2022-09-04T14:40:23.013384Z",
"structure_string": "Al2 H12\n1.0\n5.457904 2.715879 0.000000\n-5.457904 2.715879 0.000000\n0.000000 0.183274 17.209803\nAl H\n2 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.004693 0.132693 0.250095 H\n0.995307 0.867307 0.749905 H\n0.677706 0.284421 0.997488 H\n0.867307 0.995307 0.249905 H\n0.322294 0.715579 0.002512 H\n0.132693 0.004693 0.750095 H\n0.748348 0.498555 0.370855 H\n0.715579 0.322294 0.502512 H\n0.251652 0.501445 0.629145 H\n0.284421 0.677706 0.497488 H\n0.501445 0.251652 0.129145 H\n0.498555 0.748348 0.870855 H\n",
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"formula_full": "Al2 H12",
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{
"id": "mp-23933",
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"structure_string": "Al2 H6\n1.0\n4.153225 -2.234409 0.000000\n4.153225 2.234409 0.000000\n2.951128 0.000000 3.678683\nAl H\n2 6\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.750000 0.378592 0.121408 H\n0.121408 0.750000 0.378592 H\n0.621408 0.878592 0.250000 H\n0.878592 0.250000 0.621408 H\n0.250000 0.621408 0.878592 H\n0.378592 0.121408 0.750000 H\n",
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{
"id": "mp-570130",
"created_at": "2022-09-04T14:43:23.940170Z",
"structure_string": "Al6 H18\n1.0\n5.452927 0.000000 0.000000\n0.000000 5.791274 0.000000\n0.000000 0.000000 7.409609\nAl H\n6 18\ndirect\n0.211711 0.000000 0.915477 Al\n0.788288 0.000000 0.084523 Al\n0.711712 0.500000 0.584523 Al\n0.000000 0.500000 0.000000 Al\n0.288289 0.500000 0.415477 Al\n0.500000 0.000000 0.500000 Al\n0.797059 0.298613 0.082400 H\n0.096739 0.000000 0.139097 H\n0.827167 0.500000 0.799455 H\n0.202941 0.298613 0.917600 H\n0.672833 0.000000 0.299455 H\n0.596739 0.500000 0.360903 H\n0.702941 0.201387 0.582400 H\n0.403261 0.500000 0.639097 H\n0.172833 0.500000 0.200545 H\n0.500000 0.000000 0.000000 H\n0.903261 0.000000 0.860903 H\n0.327167 0.000000 0.700545 H\n0.297059 0.201387 0.417600 H\n0.702941 0.798613 0.582400 H\n0.202941 0.701387 0.917600 H\n0.297059 0.798613 0.417600 H\n0.797059 0.701387 0.082400 H\n0.000000 0.500000 0.500000 H\n",
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},
{
"id": "mp-1106356",
"created_at": "2022-09-04T14:42:58.426748Z",
"structure_string": "Al4 H12\n1.0\n0.000000 4.524436 4.524436\n4.524436 0.000000 4.524436\n4.524436 4.524436 0.000000\nAl H\n4 12\ndirect\n0.625000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.125000 0.125000 Al\n0.803730 0.803730 0.196270 H\n0.196270 0.196270 0.803730 H\n0.803730 0.196270 0.803730 H\n0.196270 0.803730 0.196270 H\n0.196270 0.803730 0.803730 H\n0.803730 0.196270 0.196270 H\n0.446270 0.446270 0.053730 H\n0.053730 0.053730 0.446270 H\n0.446270 0.053730 0.446270 H\n0.053730 0.446270 0.053730 H\n0.053730 0.446270 0.446270 H\n0.446270 0.053730 0.053730 H\n",
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"elements": [
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{
"id": "mp-1183138",
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"structure_string": "Al3 H1\n1.0\n0.000000 3.084775 3.084775\n3.084775 0.000000 3.084775\n3.084775 3.084775 0.000000\nAl H\n3 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 H\n",
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{
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"structure_string": "Al4 I12\n1.0\n6.740740 0.000000 0.000000\n0.000000 10.210997 0.000000\n0.000000 4.101074 12.277548\nAl I\n4 12\ndirect\n0.002848 0.186271 0.953978 Al\n0.502848 0.813729 0.546022 Al\n0.997152 0.813729 0.046022 Al\n0.497152 0.186271 0.453978 Al\n0.780503 0.318357 0.802728 I\n0.280503 0.681643 0.697272 I\n0.219497 0.681643 0.197272 I\n0.719497 0.318357 0.302728 I\n0.229493 0.312974 0.041598 I\n0.729493 0.687026 0.458402 I\n0.770507 0.687026 0.958402 I\n0.270507 0.312974 0.541598 I\n0.790550 0.001032 0.107836 I\n0.290550 0.998968 0.392164 I\n0.209450 0.998968 0.892164 I\n0.709450 0.001032 0.607836 I\n",
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{
"id": "mp-1200220",
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"structure_string": "Al24 Ir8\n1.0\n7.808594 0.000000 0.000000\n0.000000 7.808594 0.000000\n0.000000 0.000000 7.808594\nAl Ir\n24 8\ndirect\n0.799582 0.336576 0.500000 Al\n0.663424 0.500000 0.799582 Al\n0.500000 0.200418 0.663424 Al\n0.200418 0.663424 0.500000 Al\n0.336576 0.500000 0.200418 Al\n0.500000 0.799582 0.336576 Al\n0.799582 0.663424 0.500000 Al\n0.663424 0.500000 0.200418 Al\n0.200418 0.336576 0.500000 Al\n0.336576 0.500000 0.799582 Al\n0.500000 0.799582 0.663424 Al\n0.500000 0.200418 0.336576 Al\n0.299582 0.000000 0.836576 Al\n0.163424 0.299582 0.000000 Al\n0.000000 0.163424 0.700418 Al\n0.700418 0.000000 0.163424 Al\n0.836576 0.700418 0.000000 Al\n0.000000 0.836576 0.299582 Al\n0.299582 0.000000 0.163424 Al\n0.163424 0.700418 0.000000 Al\n0.700418 0.000000 0.836576 Al\n0.836576 0.299582 0.000000 Al\n0.000000 0.163424 0.299582 Al\n0.000000 0.836576 0.700418 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.750000 Ir\n0.500000 0.250000 0.000000 Ir\n0.750000 0.000000 0.500000 Ir\n0.000000 0.500000 0.250000 Ir\n0.500000 0.750000 0.000000 Ir\n0.250000 0.000000 0.500000 Ir\n",
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{
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{
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"structure_string": "Al18 Ir4\n1.0\n6.462919 0.000000 0.000000\n0.000000 6.404846 0.000000\n0.000000 0.763591 8.745706\nAl Ir\n18 4\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.603841 0.213156 0.960450 Al\n0.103841 0.786844 0.539550 Al\n0.519848 0.400421 0.229917 Al\n0.019848 0.599579 0.270083 Al\n0.480152 0.599579 0.770083 Al\n0.980152 0.400421 0.729917 Al\n0.305369 0.388091 0.501494 Al\n0.805369 0.611909 0.998506 Al\n0.694631 0.611909 0.498506 Al\n0.194631 0.388091 0.001494 Al\n0.215411 0.098094 0.272997 Al\n0.715411 0.901906 0.227003 Al\n0.784589 0.901906 0.727003 Al\n0.284589 0.098094 0.772997 Al\n0.896159 0.213156 0.460450 Al\n0.396159 0.786844 0.039550 Al\n0.622848 0.264182 0.668431 Ir\n0.122848 0.735818 0.831569 Ir\n0.377152 0.735818 0.331569 Ir\n0.877152 0.264182 0.168431 Ir\n",
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{
"id": "mp-2294",
"created_at": "2022-09-04T14:45:37.830092Z",
"structure_string": "Al6 Ir2\n1.0\n2.150115 -3.724108 0.000000\n2.150115 3.724108 0.000000\n0.000000 0.000000 7.795701\nAl Ir\n6 2\ndirect\n0.000000 0.000000 0.250000 Al\n0.000000 0.000000 0.750000 Al\n0.333333 0.666667 0.579087 Al\n0.666667 0.333333 0.079087 Al\n0.666667 0.333333 0.420913 Al\n0.333333 0.666667 0.920913 Al\n0.333333 0.666667 0.250000 Ir\n0.666667 0.333333 0.750000 Ir\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"Ir"
],
"chemical_system": "Al-Ir",
"density": 7.266572997560322,
"density_atomic": 0.06407975779625773,
"volume": 124.84441694421014,
"volume_molar": 9.397883149227031,
"formula_full": "Al6 Ir2",
"formula_reduced": "Al3Ir",
"formula_anonymous": "AB3",
"energy": -45.46752724,
"energy_per_atom": -5.683440905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.46752724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006212,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.973000Z",
"spacegroup": 194
}
]
}